1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C27H28N4O2S — CID 3824747

IUPAC1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCN(c1c(Cc2ccc(C)cc2)c(C)c(C#N)c2nc3ccccc3n12)C1CCS(=O)(=O)C1
InChIInChI=1S/C27H28N4O2S/c1-4-30(21-13-14-34(32,33)17-21)27-22(15-20-11-9-18(2)10-12-20)19(3)23(16-28)26-29-24-7-5-6-8-25(24)31(26)27/h5-12,21H,4,13-15,17H2,1-3H3
InChIKeyLOUHYMJEZUPJBB-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.58
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3824747) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3824747
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCN(c1c(Cc2ccc(C)cc2)c(C)c(C#N)c2nc3ccccc3n12)C1CCS(=O)(=O)C1
InChIInChI=1S/C27H28N4O2S/c1-4-30(21-13-14-34(32,33)17-21)27-22(15-20-11-9-18(2)10-12-20)19(3)23(16-28)26-29-24-7-5-6-8-25(24)31(26)27/h5-12,21H,4,13-15,17H2,1-3H3
InChIKeyLOUHYMJEZUPJBB-UHFFFAOYSA-N
XLogP4.58
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3114207
3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3914624
N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 131929446
2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5202621
2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274901
2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259137
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5121090
2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
2-benzyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988428
2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4991687

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3824747) is 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is CCN(c1c(Cc2ccc(C)cc2)c(C)c(C#N)c2nc3ccccc3n12)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is LOUHYMJEZUPJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-4-30(21-13-14-34(32,33)17-21)27-22(15-20-11-9-18(2)10-12-20)19(3)23(16-28)26-29-24-7-5-6-8-25(24)31(26)27/h5-12,21H,4,13-15,17H2,1-3H3.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 472.61 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-methyl-2-[(4-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3824747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).